Computational studies on binding, solvent, and pH effects on (S)-propranolol and methacrylic acid complex

Area of Science:

• Computational Chemistry
• Materials Science
• Pharmaceutical Sciences

Background:

• (s)-propranolol is a drug used for various conditions.
• Molecular imprinting is a technique for creating polymers with specific binding sites.
• Developing targeted drug delivery systems is crucial for effective treatment.

Purpose of the Study:

• To investigate the binding interactions between (s)-propranolol and methacrylic acid using computational methods.
• To understand the influence of pH and solvent effects on the binding energy.
• To provide a theoretical basis for designing molecular imprinting-based transdermal patches for (s)-propranolol delivery.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• A basic 1:1 model of template-monomer interaction was established.
• The model was extended to include hydronium and hydroxide ions to simulate different pH conditions.
• Theoretical Infrared (IR) spectra were used for binding site analysis.

Main Results:

• Detailed analysis of the binding site between (s)-propranolol and methacrylic acid was performed.
• The study quantified the effects of pH variations on the binding energy.
• Solvent effects on the template-monomer complex stability were elucidated.
• Theoretical IR spectra confirmed the binding interactions.

Conclusions:

• The computational model provides a fundamental understanding of (s)-propranolol-methacrylic acid interactions.
• pH and solvent conditions significantly impact the binding efficiency.
• This research supports the potential application of molecular imprinting for developing (s)-propranolol transdermal delivery systems, particularly for hemangiomas.